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PUBCHEM-ZINC06030809

MMsINC code: MMs03503317

Type: Neutral
Formula: C₂₀H₃₀O

SMILES:

O=C\C=C(\C=C/C=C(\C=C\C1C(CCCC1C)(C)C)/C)/C

InChI:

InChI=1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15,18-19H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13-/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5931 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 286.459 g/mol	logS: -8.5284	SlogP: 5.6527	Reactive groups: 1

Topological Properties
Globularity: 0.137587	Sterimol/B1: 2.36195	Sterimol/B2: 2.68537	Sterimol/B3: 5.54289
Sterimol/B4: 7.2175	Sterimol/L: 15.0567

Surface and Volume Properties
Accessible surface: 578.79	Positive charged surface: 386.609	Negative charged surface: 192.181	Volume: 327.5
Hydrophobic surface: 461.264	Hydrophilic surface: 117.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.